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Acidic and basic molecular hardness in LCAO approximation
Author(s) -
Balawender Robert,
Komorowski Ludwik,
Roszak Szczepan
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:3<499::aid-qua17>3.0.co;2-4
Subject(s) - linear combination of atomic orbitals , molecule , ab initio , chemistry , reactivity (psychology) , computational chemistry , field (mathematics) , hartree–fock method , molecular physics , basis set , atomic physics , density functional theory , physics , mathematics , organic chemistry , medicine , alternative medicine , pathology , pure mathematics
Hardness of a molecule has been formulated as an average of a set of terms representing various types of reactivity. Hardness parameters for molecules and bonded atoms have been calculated by the ab initio Hartree‐Fock self‐consistent field (HF SCF) method. An analysis has been presented of the correlation between the relative magnitude of contributions to the total hardness and experimentally observed acidic or basic reactivity of molecules. © 1997 John Wiley & Sons, Inc.